3-[[3-[(dimethylamino)methyl]phenyl]methyl]-1,2-dimethyl-1-pent-4-enylguanidine

C18H30N4 — CID 109498530

IUPAC3-[[3-[(dimethylamino)methyl]phenyl]methyl]-1,2-dimethyl-1-pent-4-enylguanidine
SMILESC=CCCCN(C)/C(=N\C)NCc1cccc(CN(C)C)c1
InChIInChI=1S/C18H30N4/c1-6-7-8-12-22(5)18(19-2)20-14-16-10-9-11-17(13-16)15-21(3)4/h6,9-11,13H,1,7-8,12,14-15H2,2-5H3,(H,19,20)
InChIKeyBLRYNVWKSWDHAT-UHFFFAOYSA-N
MW302.47 g/mol
LogP2.72
Rot. Bonds8

About 3-[[3-[(dimethylamino)methyl]phenyl]methyl]-1,2-dimethyl-1-pent-4-enylguanidine

3-[[3-[(dimethylamino)methyl]phenyl]methyl]-1,2-dimethyl-1-pent-4-enylguanidine (PubChem CID 109498530) has the molecular formula C18H30N4 and a molecular weight of 302.47 g/mol. Its IUPAC name is 3-[[3-[(dimethylamino)methyl]phenyl]methyl]-1,2-dimethyl-1-pent-4-enylguanidine.

Molecular Properties

Compound Name3-[[3-[(dimethylamino)methyl]phenyl]methyl]-1,2-dimethyl-1-pent-4-enylguanidine
PubChem CID109498530
Molecular FormulaC18H30N4
Molecular Weight302.47 g/mol
Exact Mass302.25
IUPAC Name3-[[3-[(dimethylamino)methyl]phenyl]methyl]-1,2-dimethyl-1-pent-4-enylguanidine
SMILESC=CCCCN(C)/C(=N\C)NCc1cccc(CN(C)C)c1
InChIInChI=1S/C18H30N4/c1-6-7-8-12-22(5)18(19-2)20-14-16-10-9-11-17(13-16)15-21(3)4/h6,9-11,13H,1,7-8,12,14-15H2,2-5H3,(H,19,20)
InChIKeyBLRYNVWKSWDHAT-UHFFFAOYSA-N
XLogP2.72
TPSA30.87 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.47
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1,2-dimethyl-1-pent-4-enyl-3-[[3-(propan-2-yloxymethyl)phenyl]methyl]guanidine
CID 109497041
3-[(3-ethoxyphenyl)methyl]-1,2-dimethyl-1-pent-4-enylguanidine
CID 109495831
3-[[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]methyl]-N-methylbenzamide
CID 109496049
N-[3-[[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]methyl]phenyl]acetamide;hydroiodide
CID 109497163
3-[[3-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide
CID 109498049
1,2-dimethyl-1-pent-4-enyl-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine
CID 109497830
2-[3-[[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]methyl]phenoxy]-N,N-dimethylacetamide
CID 109498838
3-[(4-fluoro-3-methylphenyl)methyl]-1,2-dimethyl-1-pent-4-enylguanidine
CID 109498652
1-benzyl-3-[[3-[(dimethylamino)methyl]phenyl]methyl]-1,2-dimethylguanidine;hydroiodide
CID 110951285
N-butan-2-yl-3-[[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]methyl]benzamide
CID 109497184
3-[[2-(dimethylamino)-4-pyridinyl]methyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide
CID 109497476
N-[3-[[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]methyl]phenyl]cyclobutanecarboxamide
CID 109496199

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[(dimethylamino)methyl]phenyl]methyl]-1,2-dimethyl-1-pent-4-enylguanidine?
The IUPAC name of 3-[[3-[(dimethylamino)methyl]phenyl]methyl]-1,2-dimethyl-1-pent-4-enylguanidine (CID 109498530) is 3-[[3-[(dimethylamino)methyl]phenyl]methyl]-1,2-dimethyl-1-pent-4-enylguanidine.
What is the SMILES notation for 3-[[3-[(dimethylamino)methyl]phenyl]methyl]-1,2-dimethyl-1-pent-4-enylguanidine?
The canonical SMILES for 3-[[3-[(dimethylamino)methyl]phenyl]methyl]-1,2-dimethyl-1-pent-4-enylguanidine is C=CCCCN(C)/C(=N\C)NCc1cccc(CN(C)C)c1.
What is the InChIKey of 3-[[3-[(dimethylamino)methyl]phenyl]methyl]-1,2-dimethyl-1-pent-4-enylguanidine?
The InChIKey is BLRYNVWKSWDHAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4/c1-6-7-8-12-22(5)18(19-2)20-14-16-10-9-11-17(13-16)15-21(3)4/h6,9-11,13H,1,7-8,12,14-15H2,2-5H3,(H,19,20).
What are the key properties of 3-[[3-[(dimethylamino)methyl]phenyl]methyl]-1,2-dimethyl-1-pent-4-enylguanidine?
3-[[3-[(dimethylamino)methyl]phenyl]methyl]-1,2-dimethyl-1-pent-4-enylguanidine has a molecular weight of 302.47 g/mol, XLogP of 2.72, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[(dimethylamino)methyl]phenyl]methyl]-1,2-dimethyl-1-pent-4-enylguanidine is sourced from PubChem (CID 109498530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).